1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

C20H17F2NO4S — CID 7892623

IUPAC1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCc2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO4S/c1-2-25-16-11-13(7-9-15(16)27-20(21)22)8-10-19(24)26-12-18-23-14-5-3-4-6-17(14)28-18/h3-11,20H,2,12H2,1H3/b10-8+
InChIKeyCVDCKJKENPSCQW-CSKARUKUSA-N
MW405.42 g/mol
LogP5.05
Rot. Bonds8

About 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (PubChem CID 7892623) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
PubChem CID7892623
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCc2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO4S/c1-2-25-16-11-13(7-9-15(16)27-20(21)22)8-10-19(24)26-12-18-23-14-5-3-4-6-17(14)28-18/h3-11,20H,2,12H2,1H3/b10-8+
InChIKeyCVDCKJKENPSCQW-CSKARUKUSA-N
XLogP5.05
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
(E)-N-(benzimidazol-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 34333370
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (CID 7892623) is 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)OCc2nc3ccccc3s2)ccc1OC(F)F.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is CVDCKJKENPSCQW-CSKARUKUSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-2-25-16-11-13(7-9-15(16)27-20(21)22)8-10-19(24)26-12-18-23-14-5-3-4-6-17(14)28-18/h3-11,20H,2,12H2,1H3/b10-8+.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 405.42 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7892623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).